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Sunday, October 16, 2016

New paper: "XMetDB: an open access database for xenobiotic metabolism"

Back in 2013 at the OpenTox conference in Mainz I spoke with Ola, Patrik, and Nina. They were working on a database for CYP metabolism, XMetDB, which I joined on the spot. The database has Open Data, an Application Programming Interface (API), is Open Source, and good amount of experimental detail, like specific enzyme involved and the actual atom mapping of the reaction. A few weeks ago, the paper describing the database was published in the Journal of Cheminformtics (doi:10.1186/s13321-016-0161-3). It's not perfect, but we hope it is a seed for more to follow.

The data, it turns out, is really hard to come by. While I was adding data to the database for most-selling drugs, it was hard to find publications where a human experiment was done (many experiments use rat microsome experiments. Not only makes that hard to identify the specific CYP enzyme, it also is not the human homologue. BTW, since the background of this paper is to create a knowledge base for computational prediction of CYP metabolism, ideally we would even have a specific protein sequence, including any missense SNPs affecting the 3D structure of the enzyme.

However, even for the (at least then) most selling drug aripiprazole, literature was really hard to find! There is a lot of literature just copy/pasting knowledge from other papers, and those other "papers" may in fact be the information sheet you get when you buy the actual drug. Alternatively, personal communication and conference posters can be cited as primary literature too. So, only stressing the importance of a database like this.

At this moment the project is a stalled. None of the currently involved groups has funding for continued development. I guess collaborations are welcome! ChEMBL 22 now was metabolism data for compounds, but I have not explored yet if it has all the details for the transformations needed for XMetDB. At the very least, it may serve as a source of primary literature references.

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This blog deals with chemblaics in the broader sense. Chemblaics (pronounced chem-bla-ics) is the science that uses computers to solve problems in chemistry, biochemistry and related fields. The big difference between chemblaics and areas such as chem(o)?informatics, chemometrics, computational chemistry, etc, is that chemblaics only uses open source software, open data, and open standards, making experimental results reproducible and validatable. And this is a big difference!

About Me

Assistant professor at the Dept of Bioinformatics - BiGCaT at NUTRIM, Maastricht University, studying biology at an unsupervised and atomic level. Open Science is my main hobby resulting in participation in, among many others, Bioclipse, CDK and WikiPathways. ORCID:0000-0001-7542-0286. Posts on G+ are personal.

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